[CP2K-user] [CP2K:9924] WANNIER90 Interface

[ma...@gmail.com]

Dear Prof. Juerg,

I'm wondering is cp2k v8.2 able to write the projection (wannier90.amn) 
file for calculating maximally-localised Wannier functions now? Is not, are 
there any possible ways for getting the maximally-localised Wannier 
functions in cp2k? 

Thanks
Hongyang

在2018年2月1日星期四 UTC+11 下午11:17:35<jgh> 写道：

> Dear James
>
> unfortunately, the Wannier90 interface is in a kind of dormant
> state. It is (the amn files and other things) on my todo list.
> In the meantime it seems that the Wannier90 code is also making
> progress and in the developers version many new options, e.g. for
> the initial guess are available. I will have to see if we have to
> adapt to these changes.
>
> best
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----To: cp2k <c... at googlegroups.com>
> From: James Charles 
> Sent by: c... at googlegroups.com
> Date: 01/28/2018 06:19AM
> Subject: [CP2K:9924] WANNIER90 Interface
>
> Hello,
> I am new to using CP2K. I would like to use CP2K to produce Wannier 
> Hamiltonians. I tried to use the Wannier90 interface but if I am not 
> missing something, qs_wannier90.F is missing the output of the projections 
> (*.amn) files. Is this correct? If so, are there any plans to add that? 
> Thanks,James 
>
>
>
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